PubChemLite - 1-piperidinecarboxamide, 4-[3-[4-[ethyl[[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-(3-fluorophenyl)propyl]-n-phenyl- (C37H47FN4O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2CCN(CC2)C(=O)NC3=CC=CC=C3)C4=CC(=CC=C4)F)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C37H47FN4O4S/c1-3-42(36(43)26-28-12-14-34(15-13-28)47(2,45)46)33-18-21-40(22-19-33)23-20-35(30-8-7-9-31(38)27-30)29-16-24-41(25-17-29)37(44)39-32-10-5-4-6-11-32/h4-15,27,29,33,35H,3,16-26H2,1-2H3,(H,39,44)

InChIKey

SNCPKGCWDSSEHF-UHFFFAOYSA-N

Compound name

4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]-N-phenylpiperidine-1-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	663.33748	253.8
[M+Na]+	685.31942	249.3
[M-H]-	661.32292	261.9
[M+NH4]+	680.36402	248.9
[M+K]+	701.29336	243.8
[M+H-H2O]+	645.32746	238.7
[M+HCOO]-	707.32840	256.2
[M+CH3COO]-	721.34405	274.7
[M+Na-2H]-	683.30487	247.8
[M]+	662.32965	248.0
[M]-	662.33075	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.33748

253.8

[M+Na]+

685.31942

249.3

[M-H]-

661.32292

261.9

[M+NH4]+

680.36402

248.9

[M+K]+

701.29336

243.8

[M+H-H2O]+

645.32746

238.7

[M+HCOO]-

707.32840

256.2

[M+CH3COO]-

721.34405

274.7

[M+Na-2H]-

683.30487

247.8

[M]+

662.32965

248.0

[M]-

662.33075

248.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-piperidinecarboxamide, 4-[3-[4-[ethyl[[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-(3-fluorophenyl)propyl]-n-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe